Calcium in PDB 1inf: Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor

All present enzymatic activity of Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor:
3.2.1.18;

The structure of Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor, PDB code: 1inf was solved by M.J.Jedrzejas, M.Luo, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	6.50 / 2.40
Space group	P 4 21 2
Cell size a, b, c (Å), α, β, γ (°)	124.250, 124.250, 71.350, 90.00, 90.00, 90.00
R / Rfree (%)	15.9 / n/a

The binding sites of Calcium atom in the Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor (pdb code 1inf). This binding sites where shown within 5.0 Angstroms radius around Calcium atom.
In total 2 binding sites of Calcium where determined in the Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor, PDB code: 1inf:
Jump to Calcium binding site number: 1; 2;

Calcium binding site 1 out of 2 in the Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 1 of Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca500 b:19.5 occ:1.00 O A:HOH502 1.6 9.3 0.9 O A:ASP293 2.1 9.5 1.0 O A:THR297 2.4 20.9 1.0 H1 A:HOH502 2.4 0.0 1.0 H2 A:HOH502 2.5 0.0 1.0 OD2 A:ASP324 2.5 14.1 1.0 O A:GLY346 2.7 6.2 1.0 O A:HOH582 2.8 15.1 1.3 C A:ASP293 3.3 7.4 1.0 H1 A:HOH582 3.4 0.0 1.0 C A:THR297 3.5 18.6 1.0 H2 A:HOH582 3.6 0.0 1.0 H A:ASP293 3.7 15.0 1.0 CG A:ASP324 3.7 12.4 1.0 C A:GLY346 3.8 3.8 1.0 H A:THR297 3.9 15.0 1.0 CA A:GLY347 4.1 8.2 1.0 CA A:ASN294 4.1 9.2 1.0 N A:ASN294 4.2 7.0 1.0 O A:TRP344 4.2 13.1 1.0 CA A:ASP293 4.3 9.2 1.0 N A:ALA298 4.3 15.7 1.0 N A:ASP293 4.3 10.7 1.0 CA A:ALA298 4.3 11.5 1.0 C A:ASN294 4.4 8.7 1.0 CB A:ASP293 4.4 9.5 1.0 N A:GLY347 4.4 7.4 1.0 N A:THR297 4.5 21.5 1.0 CA A:THR297 4.5 19.4 1.0 H A:GLY346 4.5 15.0 1.0 OD1 A:ASP324 4.5 13.6 1.0 O A:ASN294 4.6 10.0 1.0 CB A:ASP324 4.6 10.8 1.0 OD1 A:ASP293 4.6 10.0 1.0 O A:LYS343 4.7 17.8 1.0 N A:SER295 4.8 10.9 1.0 CG A:ASP293 4.9 11.4 1.0 O A:LYS299 4.9 19.1 1.0 N A:GLY346 4.9 11.6 1.0 C A:ALA298 4.9 7.7 1.0

Calcium binding site 2 out of 2 in the Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor


Mono view


Stereo pair view

A full contact list of Calcium with other atoms in the Ca binding site number 2 of Influenza Virus B/Lee/40 Neuraminidase Complexed with BANA113 Inhibitor within 5.0Å range: probe atom residue distance (Å) B Occ A:Ca501 b:28.2 occ:1.00 O A:HOH536 1.6 33.3 0.3 H2 A:HOH536 2.6 0.0 1.0 H1 A:HOH536 2.7 0.0 1.0 OE1 A:GLU168 2.9 12.3 1.0 O A:HOH516 3.6 42.5 0.5 CD A:GLU168 3.7 7.7 1.0 OE2 A:GLU168 4.2 13.3 1.0 H1 A:HOH516 4.3 0.0 1.0 H2 A:HOH516 4.4 0.0 1.0 O A:HOH514 4.7 31.0 0.8 CG A:GLU168 4.7 9.6 1.0

S.Singh, M.J.Jedrzejas, G.M.Air, M.Luo, W.G.Laver, W.J.Brouillette. Structure-Based Inhibitors of Influenza Virus Sialidase. A Benzoic Acid Lead with Novel Interaction. J.Med.Chem. V. 38 3217 1995.
ISSN: ISSN 0022-2623
PubMed: 7650674
DOI: 10.1021/JM00017A005